[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate

C15H10ClI2NO3 — CID 26695

IUPAC[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21)
InChIKeyICKMASVVMCGZLR-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.73
Rot. Bonds3

About [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate

[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate (PubChem CID 26695) has the molecular formula C15H10ClI2NO3 and a molecular weight of 541.51 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate
PubChem CID26695
Molecular FormulaC15H10ClI2NO3
Molecular Weight541.51 g/mol
Exact Mass540.84
IUPAC Name[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate
SMILESCC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21)
InChIKeyICKMASVVMCGZLR-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The IUPAC name of [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate (CID 26695) is [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate.
What is the SMILES notation for [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The canonical SMILES for [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate is CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate?
The InChIKey is ICKMASVVMCGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClI2NO3/c1-8(20)22-14-12(6-10(17)7-13(14)18)15(21)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,21).
What are the key properties of [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate?
[2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate has a molecular weight of 541.51 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)carbamoyl]-4,6-diiodophenyl] acetate is sourced from PubChem (CID 26695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).